(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H33Cl2N5O4S — CID 59478445

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cnn(CCNC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H33Cl2N5O4S/c1-18-16-33-35(17-18)14-13-32-28(37)26-20-7-3-4-8-21(20)29(38)36(27(26)22-12-11-19(30)15-23(22)31)25-10-6-5-9-24(25)34-41(2,39)40/h3-4,7-8,11-12,15-17,24-27,34H,5-6,9-10,13-14H2,1-2H3,(H,32,37)/t24-,25-,26+,27-/m0/s1
InChIKeyNSZWHKMYLQHJRJ-NFGXINMFSA-N
MW618.59 g/mol
LogP4.46
Rot. Bonds8

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478445) has the molecular formula C29H33Cl2N5O4S and a molecular weight of 618.59 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478445
Molecular FormulaC29H33Cl2N5O4S
Molecular Weight618.59 g/mol
Exact Mass617.16
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cnn(CCNC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H33Cl2N5O4S/c1-18-16-33-35(17-18)14-13-32-28(37)26-20-7-3-4-8-21(20)29(38)36(27(26)22-12-11-19(30)15-23(22)31)25-10-6-5-9-24(25)34-41(2,39)40/h3-4,7-8,11-12,15-17,24-27,34H,5-6,9-10,13-14H2,1-2H3,(H,32,37)/t24-,25-,26+,27-/m0/s1
InChIKeyNSZWHKMYLQHJRJ-NFGXINMFSA-N
XLogP4.46
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59478445) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1cnn(CCNC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NSZWHKMYLQHJRJ-NFGXINMFSA-N. The full InChI is InChI=1S/C29H33Cl2N5O4S/c1-18-16-33-35(17-18)14-13-32-28(37)26-20-7-3-4-8-21(20)29(38)36(27(26)22-12-11-19(30)15-23(22)31)25-10-6-5-9-24(25)34-41(2,39)40/h3-4,7-8,11-12,15-17,24-27,34H,5-6,9-10,13-14H2,1-2H3,(H,32,37)/t24-,25-,26+,27-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 618.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).